github grimme-lab/mctc-lib v0.2.5
MCTC library version 0.2.5

latest releases: v0.5.1, v0.5.0, v0.4.2...
4 years ago

Changes in the library

  • Support FHI-aims geometry.in format (#27)
  • Improve error reporting for input readers (#28)
  • Make parallelization of testsuite optional (#29)
  • Implement support for helical boundary conditions in gen format (#30)
  • Correctly update chain number when changing to another chain (#33)
  • Allow reading of v3000 connection tables (#31, #34)
  • Support QChem input format (#35)

SHA256

6412e279c8c90f2d4e2f16aeee7847f12da652b7c577179d7255111385760a3b  mctc-convert-0.2.5.tar.xz

Don't miss a new mctc-lib release

NewReleases is sending notifications on new releases.